1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

C22H26F2O7S — CID 89099605

IUPAC1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCc1ccc(C(=O)OCC23CC4CC(C2)CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)cc1
InChIInChI=1S/C22H26F2O7S/c1-14-2-4-17(5-3-14)18(25)30-12-20-7-15-6-16(8-20)10-21(9-15,11-20)13-31-19(26)22(23,24)32(27,28)29/h2-5,15-16H,6-13H2,1H3,(H,27,28,29)
InChIKeyGTKYVWKZTHJOLC-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.76
Rot. Bonds7

About 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 89099605) has the molecular formula C22H26F2O7S and a molecular weight of 472.51 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID89099605
Molecular FormulaC22H26F2O7S
Molecular Weight472.51 g/mol
Exact Mass472.14
IUPAC Name1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
SMILESCc1ccc(C(=O)OCC23CC4CC(C2)CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)cc1
InChIInChI=1S/C22H26F2O7S/c1-14-2-4-17(5-3-14)18(25)30-12-20-7-15-6-16(8-20)10-21(9-15,11-20)13-31-19(26)22(23,24)32(27,28)29/h2-5,15-16H,6-13H2,1H3,(H,27,28,29)
InChIKeyGTKYVWKZTHJOLC-UHFFFAOYSA-N
XLogP3.76
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid (CID 89099605) is 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is Cc1ccc(C(=O)OCC23CC4CC(C2)CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)cc1.
What is the InChIKey of 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is GTKYVWKZTHJOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O7S/c1-14-2-4-17(5-3-14)18(25)30-12-20-7-15-6-16(8-20)10-21(9-15,11-20)13-31-19(26)22(23,24)32(27,28)29/h2-5,15-16H,6-13H2,1H3,(H,27,28,29).
What are the key properties of 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 472.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-[(4-methylbenzoyl)oxymethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89099605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).